Summary

IMPPAT Phytochemical identifier: IMPHY016617

Phytochemical name: 3-Butyl-5-methyldihydro-2(3H)-furanone

Synonymous chemical names:
dihydro-3-methyl-5-butyl-2(3h)-furanone

External chemical identifiers:
CID:29718, SureChEMBL:SCHEMBL16976466

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Chemical structure information

SMILES:
CCCCC1CC(OC1=O)C

InChI:
InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3

InChIKey:
SLHHEERUKABFQC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC5=O)))C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.848

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Chemical structure download